CoE Scientific Computing

Name of the center: Center of Excellence in Scientific Computing (COESC)

Coordinator: Dr. Sourav Pal

Participants: Dr. Nayana Vaval, Dr. Kumar Vanka, Dr. Sudip Roy, Dr. Neelanjana Sengupta, Dr. Sarika Bhattacharya, Dr. Durba Sengupta, Dr. Kavita Joshi, Dr. Debashree Ghosh, Dr. Suman Chakrabarty

About the center:

There are many pressing problems today that need immediate attention: problems related to renewable energy resources, the development of new materials for electrochemical applications as well as the need to keep pace as the developed countries in the world attempt to mimic biological processes such as photosynthesis.  While there are many approaches that can be taken to tackle these problems, one of the most effective means of addressing them would be to use state-of-the-art simulation methods. Such methods can be employed to investigate phenomena at different time and length scales. This is what this center at NCL aims to achieve. The principal focus is in bringing gifted investigators together to work at challenging problems ay all time and length scales. At the smallest time and length scales, it is proposed that sophisticated electronic structure calculations using such methods as coupled cluster and density functional theory will be employed to understand important chemical interactions. At higher time and length scales, the use of classical molecular dynamics simulations will provide insight into understanding electrochemical interfaces, as well as provide the tools for modelling the nucleation and growth of solids in electrochemical devices. In addition to classical molecular dynamics methods, methods appropriate at higher time and length scales, such as coarse grained methods and CFD will be employed to understand the behaviour of bio-materials at non-bio interfaces such as nano-particles, as well as to understand the mechanisms of metalloproteins/metallo-enzymes and to engineer protein systems with novel functions. In addition to the application of established methods to tackle problems at different time and length scales, an important feature of COESC is the emphasis on the development of new methodologies and algorithms in order to address and understand the different phenomena in a more effective manner. It is believed that this concerted effort promoted and encouraged by COESC will provide impetus for the social and economic growth and welfare of the country.  

 

Scientific goals:

(i) The creation of a scientific environment at NCL for the facilitation of research in computational multi-scale simulations.
(ii) Bridging of the gap between theory and computational/simulation methods, as well as the development of new software.
(iii) The prediction of different properties related to materials – functional, biological etc to decrease the cost of huge number of trial experiments.
(iv) Better design of devices using computational input, potentially leading to IP for CSIR.
(v) The investigation of real systems that require exact theoretical inputs so that the predictions can be more quantitative.
(vi) The training of human resources in the area of computational chemistry in relation to high-performance computing and development of indigenous software and packages.

Achievements

Research Projects:

  1. Computational Chemistry: An Integrated Tool for Multi-Scale Simulation to Design Materials, Processes and Simulation of Molecular Recognition Processes in Biology: 11th Five Year Plan Project

 

(2) A Multi-Scale Simulation and Modeling Approach to Designing Smart Functional Materials for use in Energy, Electrochemistry and Bio-mimetics (MSM): 12th Five Year Plan Project.

Publications and Patents (only important):

No

Authors

Title of Paper

Name of Journal

Vol

Page

Year

IF

1

H. S. De, S. Krishnamurty, and S. Pal

Understanding the reactivity properties of Au-n (6<=n <= 13) Clusters using Density Functional Theory based Reactivity Descriptors

J. Phys. Chem. C.

114

6690

2010

4.520

2




B. S. Kulkarni, S. Krishnamurty, and S. Pal

Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction

Chem. Phys. Lett.

484

374

2010

2.280

3

B.S. Kulkarni, S. Krishnamurty, and S. Pal

Probing Lewis acidity and reactivity of Sn- and Ti-Beta zeolite using industrially important moieties: A periodic Density Functional Study

J. Mol. Catal.

329

36

2010

2.872

4

P U. Manohar, K. R. Shamasundar, A. Bag, N. Vaval and Sourav Pal

On some aspects of Fock space multi-reference coupled-cluster singles and doubles energies and optical properties

Book: “Recent Progress in coupled cluster methods: Theory and Applications, Series: Challenges and Advances in Computational Chemistry and Physics Vol 11” P. Carsky, J. Paldus and J. Pittner Ed.   Springer

Chapter 14 

375-394

2010

-

5

Bhakti S. Kulkarni, S. Krishnamurty and Sourav Pal

Interaction of Sn- and Ti- substituted BEA zeolite with H2O: Ab initio study of convergence as a function of plane wave cut-off

Chem  Phys Letters

484

374 – 379

2010

2.215

6

H. S. De, Sailaja Krishnamurthy and Sourav Pal

Understanding the reactivity properties of Aun ( 6?n ? 13) clusters using density functional theory based reactivity descriptors

J. Phys. Chem C

114

6690-6703

2010

4.805

7

K Vanka, Gurumeet Singh, Divya Iyer and Virendra Gupta

DFT Study of Lewis Base Interactions with the MgCl2 Surface in the Ziegler?Natta Catalytic System: Expanding the Role of the Donors

J. Phys. Chem. C

114

15771-15781

2010

4.520

8

Daniel Theis, Yuriy G. Khait, Sourav Pal and Mark R. Hoffmann

Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory

Chem Phys Letters

487

116-121

2010

2.215

9

Sapana V. Shedge, Javier Carmona Espíndola,  Sourav Pal and Andreas M. Köster

Comparison of Auxiliary Density Perturbation Theory and Non-iterative Approximation to Coupled Perturbed Kohn-Sham Method:  Case study of Polarizabilities of Disubstituted Azoarene Molecules

J. Phys. Chem A

114

2357–2364

2010

2.946

10

A. Bag, S. Bhattacharyya and  Sourav Pal

Static hyper-polarizability of open shellmolecules computed at the FSMRCCSD level

using constrained variational approach

Recent Advances in Spectroscopy, Ed. R K Chaudhuri, M. V. Mekkaden, A. V. Raveendran and A. S. Narayanan

-

99-109

2010

-

11

S. Saha, R.K. Roy and Sourav Pal

CDASE–A Reliable Scheme to Explain the Reactivity Sequence between Diels–Alder Pairs

Phys Chem Chem Phys.

12

9328-9338

2010

3.573

12

Tuhina Adit Maark and Sourav Pal

A Model Study of Effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ Decoration on Hydrogen Adsorption in Metal Organic Framework MOF-5

Int. J. Hydrogen Energy

35

12846-12857 

2010

4.402

13

S. Banik, Sourav Pal and M. D. Prasad

Calculation of vibrational transition matrix elements and dipole moment expectation values by coupled cluster method

J. Chem. Theory and Computation

6

3198-3204

2010

5.215

14

Sourav Pal

Fock space multi-reference coupled cluster method  for energies and energy  derivatives

Mol. Phys.

108

3033–3042                

2010

1.743

15

H. S. De, S. Krishnamurty,D. Mishra, and S. Pal

Finite Temperature behaviour of Gas Phase neutral Au-n (3 <= n <= 10) Clusters: A First Principles Investigation

J. Phys. Chem. C


115

17278

2011

4.520

16

B. S. Kulkarni, S. Krishnamurty, S. Pal

Size and Shape Sensitive Reactivity Behavior of Al-n(n =2-5,13,30 and 100) Clusters Toward the N-2 Molecule : A First Principles Investigation

J. Phys. Chem. C

115

14615

2011

4.520

17

D. Mishra, S. Pal, S. Krishnamurty

Understanding the molecular conformations of the Na-dimyristoylphosphatidylgycerol (DMPG) using DFT based method

Molecular Sim

37

953

2011

1.215

18

P.R.Pandey and S.Roy

Early stages of unwinding of zwitterionic alpha-helical homopolymeric peptides

Chem. Phys. Lett

514

330-335

2011

2.337

19

P.R.Pandey and S.Roy

Headgroup Mediated Water Insertion into the DPPC Bilayer: A Molecular Dynamics Study

J. Phys. Chem. B

 

115

3155-3163

2011

3.696

20

R. Lalitha, Nayana Vaval and Sourav Pal

Effect of triples to dipole moments in Fock-space multireference coupled cluster method

  J. Chem. Theory and Computation

7

876-883

2011

5.215

21

Sapana V. Shedge, Sourav Pal and Andreas Koster

Validation and application of auxiliary density perturbation theory

and non-iterative approximation to coupled-perturbed Kohn-Sham

approach for calculation of dipole-quadrupole polarizability

Chem. Phys. Letters

510

185-190

2011

2.215

22

Mudit Dixit, Tuhina A. Maark and Sourav Pal

Ab initio and Periodic DFT Investigation of

Hydrogen Storage on Light Metal-Decorated MOF-5

International Journal of Hydrogen Energy

36

10816-10827

2011

4.402

23

Lalitha Ravichandran, Debarati Bhattacharya, Nayana Vaval and Sourav Pal

Fock space multi reference coupled cluster response with the effect of triples on  dipole moments of CIO and SF radicals.

J Chem Sci

124

  223

2012

 

24

Arrya Ghosh, Jitendra Gupta, Sourav Pal and Nayana Vaval

Constrained variantional approach for energy derivatives in Intermediate Hamiltonian Fock space couple cluster theory

  Chem. Phys

401

   45

2012

1.896

25

Sayali Joshi, Achintya Dutta, Sourav Pal and Nayana Vaval

Extended coupled
cluster method for
the IR and Raman
spectra of small
molecules

  Chem. Phys

403

   25

2012

1.896

26

Achintya Kumar Dutta, Nayana Vaval and Sourav Pal

NOx Catalyze Pathway  of  Stratospheric Ozone Depletion: A Couple Cluster Investigation

J Chem Theory and Comp

  8

1895

2012

5.215

27

Arrya Ghosh, Nayana Vaval  and Sourav  Pal

Equation of motion couple cluster method for the study of shape resonance

J  Chem  Phys

136

234110

2012

3.238

28


A K Jana        and

N. Sengupta

Adsorption Mechanism and Collapse Propensities of the Full-Length,

Monomeric Ab1-42 on the Surface of a Single-Walled Carbon Nanotube

Biophysical Journal

102

1889-1896

2012

3.653

29

P.Chatterjee

and

N. Sengupta

Effect of the A30P mutation on the structural dynamics of micelle-bound ? -Synuclein released in water

European

Biophysics

Journal

41


483-

489

2012

2.139

30

Shantanu Kadam and Kumar Vanka

A New Approximate method for the Stochastic Simulation of Chemical Systems: Representative Reaction Approach

J Comp Chem

33

276-285

2012

4.583

31

Amrita Pal and Kumar Vanka

A DFT investigation of the potential of porous cages for the catalysis of

ammonia borane dehydrogenation

Chem. Comm.

47

11417-11419

2011

6.169

32

Nishamol Kuriakose, Shantanu Kadam and Kumar Vanka

A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift

Inorg Chem

51

377-385

2012

4.601

33

Manoj V Mane, Arun Venkatnathan, Kamalika Ghatak and Kumar Vanka

Exploring the Potential of Doped Zero-Dimensional Cages for Proton Transfer in Fuel Cells: A Computational Study

J Phys Chem B

116

9803-9811

2012

3.696

34

Kamlesh N. Tayade, Manoj V. Mane, Suman Sen, C.N. Murthy, Gopal L. Tembe, S. Muthukumaru Pillai, Kumar Vanka, Soumen Mukherjee

A catalytic and DFT study of selective ethylene oligomerization by nickel(II) oxime-based complexes

J Mol Cat A : Chem

 

In Press

2012

2.947

35

Shantanu Kadam and Kumar Vanka

Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach

J Comp Chem

 

In press

2012

4.583

36

Sapana V. Shedge, Sayali P. Joshi, Sourav Pal

Behaviour of Density Functional Theory for Electric Response Properties ad Distorted Geometries of Molecule

Theo. Chem. Acc.

131

1094

2012

2.162

 

Announcements